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PUBCHEM-ZINC05470359

 MMsINC code: MMs03279023
Type: Neutral
Formula: C18H21N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1c(C)c(nc(N)c1C#N)CC
InChI:   InChI=1/C18H21N3O3/c1-6-13-10(2)16(12(9-19)18(20)21-13)11-7-14(22-3)17(24-5)15(8-11)23-4/h7-8H,6H2,1-5H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.76296  SlogP: 3.09907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162557  Sterimol/B1: 3.70702  Sterimol/B2: 4.44572  Sterimol/B3: 4.61562
  Sterimol/B4: 6.52241  Sterimol/L: 14.972 
 
 Surface and Volume Properties
  Accessible surface: 587.663  Positive charged surface: 454.528  Negative charged surface: 131.862  Volume: 322.875
  Hydrophobic surface: 414.573  Hydrophilic surface: 173.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.